(3E)-3-[(4-tert-butylphenyl)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-one

C24H27NO3 — CID 16749440

IUPAC(3E)-3-[(4-tert-butylphenyl)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-one
SMILESCC(C)(C)c1ccc(/C=C2\CCCN(c3ccc4c(c3)OCCO4)C2=O)cc1
InChIInChI=1S/C24H27NO3/c1-24(2,3)19-8-6-17(7-9-19)15-18-5-4-12-25(23(18)26)20-10-11-21-22(16-20)28-14-13-27-21/h6-11,15-16H,4-5,12-14H2,1-3H3/b18-15+
InChIKeyQYVUWSQNQVOUOT-OBGWFSINSA-N
MW377.48 g/mol
LogP4.97
Rot. Bonds2

About (3E)-3-[(4-tert-butylphenyl)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-one

(3E)-3-[(4-tert-butylphenyl)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-one (PubChem CID 16749440) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (3E)-3-[(4-tert-butylphenyl)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-tert-butylphenyl)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-one
PubChem CID16749440
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(3E)-3-[(4-tert-butylphenyl)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-one
SMILESCC(C)(C)c1ccc(/C=C2\CCCN(c3ccc4c(c3)OCCO4)C2=O)cc1
InChIInChI=1S/C24H27NO3/c1-24(2,3)19-8-6-17(7-9-19)15-18-5-4-12-25(23(18)26)20-10-11-21-22(16-20)28-14-13-27-21/h6-11,15-16H,4-5,12-14H2,1-3H3/b18-15+
InChIKeyQYVUWSQNQVOUOT-OBGWFSINSA-N
XLogP4.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-tert-butylphenyl)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-one?
The IUPAC name of (3E)-3-[(4-tert-butylphenyl)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-one (CID 16749440) is (3E)-3-[(4-tert-butylphenyl)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-one.
What is the SMILES notation for (3E)-3-[(4-tert-butylphenyl)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-one?
The canonical SMILES for (3E)-3-[(4-tert-butylphenyl)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-one is CC(C)(C)c1ccc(/C=C2\CCCN(c3ccc4c(c3)OCCO4)C2=O)cc1.
What is the InChIKey of (3E)-3-[(4-tert-butylphenyl)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-one?
The InChIKey is QYVUWSQNQVOUOT-OBGWFSINSA-N. The full InChI is InChI=1S/C24H27NO3/c1-24(2,3)19-8-6-17(7-9-19)15-18-5-4-12-25(23(18)26)20-10-11-21-22(16-20)28-14-13-27-21/h6-11,15-16H,4-5,12-14H2,1-3H3/b18-15+.
What are the key properties of (3E)-3-[(4-tert-butylphenyl)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-one?
(3E)-3-[(4-tert-butylphenyl)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-one has a molecular weight of 377.48 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-tert-butylphenyl)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-one is sourced from PubChem (CID 16749440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).